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BDBM48028

E3L002904
Internal ID: BDB002904
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002904/BDB002904.sdf
Basic Properties
Compound ID
E3L002904
Internal ID
BDB002904
Molecular formula
C24H18N2O5S
Molecular weight
446.484000
Exact mass
446.093643
XLogP
4.0635
TPSA
112.9000
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 7320.00000000 nM
2 activity record(s) imported
InChIKey
DMZUKUUYYIHXNG-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
Aliases
BDBM48028 (preferred) 3-[[4-(4-Methylphenyl)sulfonylimino-1-oxonaphthalen-2-yl]amino]benzoic acid (source_name) BDBM48028 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48028 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48028 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1184128 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N=C2C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002904/BDB002904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002904/BDB002904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002904/BDB002904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002904/BDB002904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002904/BDB002904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48028 IC50 7320 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48028 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1